4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile

C24H23ClN4O — CID 171357398

IUPAC4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C24H23ClN4O/c25-22-3-1-2-20(12-22)16-28-11-10-21(24(28)30)8-9-23-14-27-17-29(23)15-19-6-4-18(13-26)5-7-19/h1-7,12,14,17,21H,8-11,15-16H2/t21-/m0/s1
InChIKeyFSGJPZVHLPUBQR-NRFANRHFSA-N
MW418.93 g/mol
LogP4.44
Rot. Bonds7

About 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 171357398) has the molecular formula C24H23ClN4O and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID171357398
Molecular FormulaC24H23ClN4O
Molecular Weight418.93 g/mol
Exact Mass418.16
IUPAC Name4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C24H23ClN4O/c25-22-3-1-2-20(12-22)16-28-11-10-21(24(28)30)8-9-23-14-27-17-29(23)15-19-6-4-18(13-26)5-7-19/h1-7,12,14,17,21H,8-11,15-16H2/t21-/m0/s1
InChIKeyFSGJPZVHLPUBQR-NRFANRHFSA-N
XLogP4.44
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

L-778123
CID 216454
4-{[5-({[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 9845018
4-{5-[(S)-2-Butyl-4-(3-chloro-phenyl)-5-oxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 10504242
4-[[5-[[(2S)-2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44445078
(S)-4-((5-(((1-benzyl-2-oxopyrrolidin-3-yl)(3-phenylpropyl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9806118
4-(5-{[[1-(3-Chloro-benzyl)-2-oxo-pyrrolidin-3-yl]-(2-piperazin-1-yl-ethyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9807068
4-{5-[(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9821510
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-propyl-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9823857
(S)-4-((5-(((3-aminopropyl)(1-benzyl-2-oxopyrrolidin-3-yl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9824630
4-(5-{[1-(4-Chloro-phenyl)-2-oxo-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9844227
4-{5-[4-(3-Chloro-phenyl)-2,3-dioxo-piperazin-1-ylmethyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9845012
4-(5-{[1-(2-Chloro-benzyl)-2-oxo-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9845017

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile (CID 171357398) is 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is FSGJPZVHLPUBQR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClN4O/c25-22-3-1-2-20(12-22)16-28-11-10-21(24(28)30)8-9-23-14-27-17-29(23)15-19-6-4-18(13-26)5-7-19/h1-7,12,14,17,21H,8-11,15-16H2/t21-/m0/s1.
What are the key properties of 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 418.93 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]ethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 171357398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).